Information card for entry 1520725

Structure parameters

• Chemical name: 3-(4-dibenzo[b,f][1,4]oxepin-11-yl-piperazin-1-yl)-2,2-dimethylpropanoic acid Hydrate A 1.95
• Formula: C22 H28.9 N3 O4.95
• Calculated formula: C22 H28.947 N3 O4.948
• Title of publication: Navigating the Waters of Unconventional Crystalline Hydrates.
• Authors of publication: Braun, Doris E.; Koztecki, Lien H.; McMahon, Jennifer A.; Price, Sarah L.; Reutzel-Edens, Susan M
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2015
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 3069 - 3088
• a: 26.663 ± 0.007 Å
• b: 9.634 ± 0.002 Å
• c: 20.863 ± 0.009 Å
• α: 90°
• β: 128.322 ± 0.006°
• γ: 90°
• Cell volume: 4204 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No